N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C23H17ClFN3OS — CID 168579175

About N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168579175) has the molecular formula C23H17ClFN3OS and a molecular weight of 437.93 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 168579175
• Molecular Formula: C23H17ClFN3OS
• Molecular Weight: 437.93 g/mol
• Exact Mass: 437.08
• IUPAC Name: N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• SMILES: Fc1ccc(COc2ccccc2C=NNc2nc(-c3ccccc3)cs2)c(Cl)c1
• InChI: InChI=1S/C23H17ClFN3OS/c24-20-12-19(25)11-10-18(20)14-29-22-9-5-4-8-17(22)13-26-28-23-27-21(15-30-23)16-6-2-1-3-7-16/h1-13,15H,14H2,(H,27,28)
• InChIKey: VJXMANOXICACCJ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.93
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168579175) is N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Fc1ccc(COc2ccccc2C=NNc2nc(-c3ccccc3)cs2)c(Cl)c1.

What is the InChIKey of N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The InChIKey is VJXMANOXICACCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3OS/c24-20-12-19(25)11-10-18(20)14-29-22-9-5-4-8-17(22)13-26-28-23-27-21(15-30-23)16-6-2-1-3-7-16/h1-13,15H,14H2,(H,27,28).

What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 437.93 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168579175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).